****************************************************************************************** * QuAcK QuAcK QuAcK * * __ __ __ __ __ __ __ __ __ * * <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ * * ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / * *|--------------------------------------------------------------------------------------|* ****************************************************************************************** ---------------------- Number of atoms 6 ---------------------- ---------------------- Number of spin-up electron 13 Number of spin-down electron 13 Total number of electron 26 ---------------------- ---------------------- Number of core electron 0 Number of Rydberg electron 0 ---------------------- ------------------ Molecular geometry ------------------ Atom n. 1 Z = 6.0000000000 Atom coordinates: 0.0000000000 0.0000000000 1.2944770000 Atom n. 2 Z = 6.0000000000 Atom coordinates: 0.0000000000 0.0000000000 -1.2944770000 Atom n. 3 Z = 6.0000000000 Atom coordinates: 0.0000000000 0.0000000000 3.5844842900 Atom n. 4 Z = 6.0000000000 Atom coordinates: 0.0000000000 0.0000000000 -3.5844842900 Atom n. 5 Z = 1.0000000000 Atom coordinates: 0.0000000000 0.0000000000 5.5894300300 Atom n. 6 Z = 1.0000000000 Atom coordinates: 0.0000000000 0.0000000000 -5.5894300300 ------------------ Nuclear repulsion energy = 77.0449436965 ------------------ Gaussian basis set ------------------ Atom n. 1 number of shells 9 ------------------ s-type shell with K = 8 Exponents Contraction 6665.0000000000 0.0006920000 1000.0000000000 0.0053290000 228.0000000000 0.0270770000 64.7100000000 0.1017180000 21.0600000000 0.2747400000 7.4950000000 0.4485640000 2.7970000000 0.2850740000 0.5215000000 0.0152040000 s-type shell with K = 8 Exponents Contraction 6665.0000000000 -0.0001460000 1000.0000000000 -0.0011540000 228.0000000000 -0.0057250000 64.7100000000 -0.0233120000 21.0600000000 -0.0639550000 7.4950000000 -0.1499810000 2.7970000000 -0.1272620000 0.5215000000 0.5445290000 s-type shell with K = 1 Exponents Contraction 0.1596000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.0469000000 1.0000000000 p-type shell with K = 3 Exponents Contraction 9.4390000000 0.0381090000 2.0020000000 0.2094800000 0.5456000000 0.5085570000 p-type shell with K = 1 Exponents Contraction 0.1517000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.0404100000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.5500000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.1510000000 1.0000000000 ------------------ Atom n. 2 number of shells 9 ------------------ s-type shell with K = 8 Exponents Contraction 6665.0000000000 0.0006920000 1000.0000000000 0.0053290000 228.0000000000 0.0270770000 64.7100000000 0.1017180000 21.0600000000 0.2747400000 7.4950000000 0.4485640000 2.7970000000 0.2850740000 0.5215000000 0.0152040000 s-type shell with K = 8 Exponents Contraction 6665.0000000000 -0.0001460000 1000.0000000000 -0.0011540000 228.0000000000 -0.0057250000 64.7100000000 -0.0233120000 21.0600000000 -0.0639550000 7.4950000000 -0.1499810000 2.7970000000 -0.1272620000 0.5215000000 0.5445290000 s-type shell with K = 1 Exponents Contraction 0.1596000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.0469000000 1.0000000000 p-type shell with K = 3 Exponents Contraction 9.4390000000 0.0381090000 2.0020000000 0.2094800000 0.5456000000 0.5085570000 p-type shell with K = 1 Exponents Contraction 0.1517000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.0404100000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.5500000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.1510000000 1.0000000000 ------------------ Atom n. 3 number of shells 9 ------------------ s-type shell with K = 8 Exponents Contraction 6665.0000000000 0.0006920000 1000.0000000000 0.0053290000 228.0000000000 0.0270770000 64.7100000000 0.1017180000 21.0600000000 0.2747400000 7.4950000000 0.4485640000 2.7970000000 0.2850740000 0.5215000000 0.0152040000 s-type shell with K = 8 Exponents Contraction 6665.0000000000 -0.0001460000 1000.0000000000 -0.0011540000 228.0000000000 -0.0057250000 64.7100000000 -0.0233120000 21.0600000000 -0.0639550000 7.4950000000 -0.1499810000 2.7970000000 -0.1272620000 0.5215000000 0.5445290000 s-type shell with K = 1 Exponents Contraction 0.1596000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.0469000000 1.0000000000 p-type shell with K = 3 Exponents Contraction 9.4390000000 0.0381090000 2.0020000000 0.2094800000 0.5456000000 0.5085570000 p-type shell with K = 1 Exponents Contraction 0.1517000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.0404100000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.5500000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.1510000000 1.0000000000 ------------------ Atom n. 4 number of shells 9 ------------------ s-type shell with K = 8 Exponents Contraction 6665.0000000000 0.0006920000 1000.0000000000 0.0053290000 228.0000000000 0.0270770000 64.7100000000 0.1017180000 21.0600000000 0.2747400000 7.4950000000 0.4485640000 2.7970000000 0.2850740000 0.5215000000 0.0152040000 s-type shell with K = 8 Exponents Contraction 6665.0000000000 -0.0001460000 1000.0000000000 -0.0011540000 228.0000000000 -0.0057250000 64.7100000000 -0.0233120000 21.0600000000 -0.0639550000 7.4950000000 -0.1499810000 2.7970000000 -0.1272620000 0.5215000000 0.5445290000 s-type shell with K = 1 Exponents Contraction 0.1596000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.0469000000 1.0000000000 p-type shell with K = 3 Exponents Contraction 9.4390000000 0.0381090000 2.0020000000 0.2094800000 0.5456000000 0.5085570000 p-type shell with K = 1 Exponents Contraction 0.1517000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.0404100000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.5500000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.1510000000 1.0000000000 ------------------ Atom n. 5 number of shells 5 ------------------ s-type shell with K = 3 Exponents Contraction 13.0100000000 0.0196850000 1.9620000000 0.1379770000 0.4446000000 0.4781480000 s-type shell with K = 1 Exponents Contraction 0.1220000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.0297400000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.7270000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.1410000000 1.0000000000 ------------------ Atom n. 6 number of shells 5 ------------------ s-type shell with K = 3 Exponents Contraction 13.0100000000 0.0196850000 1.9620000000 0.1379770000 0.4446000000 0.4781480000 s-type shell with K = 1 Exponents Contraction 0.1220000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.0297400000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.7270000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.1410000000 1.0000000000 ------------------ Number of shells 46 ------------------ ------------------ Number of basis functions 118 ------------------ Nuclear Coordinates (Angstrom) ------------------------------ ----------------------------------------------------------------------- Center Atomic Element Coordinates (Angstroms) Number X Y Z ----------------------------------------------------------------------- 1 6 C 0.000000 0.000000 0.685008 2 6 C 0.000000 0.000000 -0.685008 3 6 C 0.000000 0.000000 1.896828 4 6 C 0.000000 0.000000 -1.896828 5 1 H 0.000000 0.000000 2.957799 6 1 H 0.000000 0.000000 -2.957799 ----------------------------------------------------------------------- Nuclear repulsion : 77.0449381146 Atomic Basis set ---------------- ----------------------------------------------------------------------- # Angular Coordinates (Bohr) Exponents Coefficients Momentum X Y Z ----------------------------------------------------------------------- 1-4 S 0.0000 0.0000 1.2945 6.66500000e+03 6.92000000e-04 1.00000000e+03 5.32900000e-03 2.28000000e+02 2.70770000e-02 6.47100000e+01 1.01718000e-01 2.10600000e+01 2.74740000e-01 7.49500000e+00 4.48564000e-01 2.79700000e+00 2.85074000e-01 5.21500000e-01 1.52040000e-02 6.66500000e+03 -1.46000000e-04 1.00000000e+03 -1.15400000e-03 2.28000000e+02 -5.72500000e-03 6.47100000e+01 -2.33120000e-02 2.10600000e+01 -6.39550000e-02 7.49500000e+00 -1.49981000e-01 2.79700000e+00 -1.27262000e-01 5.21500000e-01 5.44529000e-01 1.59600000e-01 1.00000000e+00 4.69000000e-02 1.00000000e+00 ----------------------------------------------------------------------- 5-13 P 0.0000 0.0000 1.2945 9.43900000e+00 3.81090000e-02 2.00200000e+00 2.09480000e-01 5.45600000e-01 5.08557000e-01 1.51700000e-01 1.00000000e+00 4.04100000e-02 1.00000000e+00 ----------------------------------------------------------------------- 14-25 D 0.0000 0.0000 1.2945 5.50000000e-01 1.00000000e+00 1.51000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 26-29 S 0.0000 0.0000 -1.2945 6.66500000e+03 6.92000000e-04 1.00000000e+03 5.32900000e-03 2.28000000e+02 2.70770000e-02 6.47100000e+01 1.01718000e-01 2.10600000e+01 2.74740000e-01 7.49500000e+00 4.48564000e-01 2.79700000e+00 2.85074000e-01 5.21500000e-01 1.52040000e-02 6.66500000e+03 -1.46000000e-04 1.00000000e+03 -1.15400000e-03 2.28000000e+02 -5.72500000e-03 6.47100000e+01 -2.33120000e-02 2.10600000e+01 -6.39550000e-02 7.49500000e+00 -1.49981000e-01 2.79700000e+00 -1.27262000e-01 5.21500000e-01 5.44529000e-01 1.59600000e-01 1.00000000e+00 4.69000000e-02 1.00000000e+00 ----------------------------------------------------------------------- 30-38 P 0.0000 0.0000 -1.2945 9.43900000e+00 3.81090000e-02 2.00200000e+00 2.09480000e-01 5.45600000e-01 5.08557000e-01 1.51700000e-01 1.00000000e+00 4.04100000e-02 1.00000000e+00 ----------------------------------------------------------------------- 39-50 D 0.0000 0.0000 -1.2945 5.50000000e-01 1.00000000e+00 1.51000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 51-54 S 0.0000 0.0000 3.5845 6.66500000e+03 6.92000000e-04 1.00000000e+03 5.32900000e-03 2.28000000e+02 2.70770000e-02 6.47100000e+01 1.01718000e-01 2.10600000e+01 2.74740000e-01 7.49500000e+00 4.48564000e-01 2.79700000e+00 2.85074000e-01 5.21500000e-01 1.52040000e-02 6.66500000e+03 -1.46000000e-04 1.00000000e+03 -1.15400000e-03 2.28000000e+02 -5.72500000e-03 6.47100000e+01 -2.33120000e-02 2.10600000e+01 -6.39550000e-02 7.49500000e+00 -1.49981000e-01 2.79700000e+00 -1.27262000e-01 5.21500000e-01 5.44529000e-01 1.59600000e-01 1.00000000e+00 4.69000000e-02 1.00000000e+00 ----------------------------------------------------------------------- 55-63 P 0.0000 0.0000 3.5845 9.43900000e+00 3.81090000e-02 2.00200000e+00 2.09480000e-01 5.45600000e-01 5.08557000e-01 1.51700000e-01 1.00000000e+00 4.04100000e-02 1.00000000e+00 ----------------------------------------------------------------------- 64-75 D 0.0000 0.0000 3.5845 5.50000000e-01 1.00000000e+00 1.51000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 76-79 S 0.0000 0.0000 -3.5845 6.66500000e+03 6.92000000e-04 1.00000000e+03 5.32900000e-03 2.28000000e+02 2.70770000e-02 6.47100000e+01 1.01718000e-01 2.10600000e+01 2.74740000e-01 7.49500000e+00 4.48564000e-01 2.79700000e+00 2.85074000e-01 5.21500000e-01 1.52040000e-02 6.66500000e+03 -1.46000000e-04 1.00000000e+03 -1.15400000e-03 2.28000000e+02 -5.72500000e-03 6.47100000e+01 -2.33120000e-02 2.10600000e+01 -6.39550000e-02 7.49500000e+00 -1.49981000e-01 2.79700000e+00 -1.27262000e-01 5.21500000e-01 5.44529000e-01 1.59600000e-01 1.00000000e+00 4.69000000e-02 1.00000000e+00 ----------------------------------------------------------------------- 80-88 P 0.0000 0.0000 -3.5845 9.43900000e+00 3.81090000e-02 2.00200000e+00 2.09480000e-01 5.45600000e-01 5.08557000e-01 1.51700000e-01 1.00000000e+00 4.04100000e-02 1.00000000e+00 ----------------------------------------------------------------------- 89-100D 0.0000 0.0000 -3.5845 5.50000000e-01 1.00000000e+00 1.51000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 101-103S 0.0000 0.0000 5.5894 1.30100000e+01 1.96850000e-02 1.96200000e+00 1.37977000e-01 4.44600000e-01 4.78148000e-01 1.22000000e-01 1.00000000e+00 2.97400000e-02 1.00000000e+00 ----------------------------------------------------------------------- 104-109P 0.0000 0.0000 5.5894 7.27000000e-01 1.00000000e+00 1.41000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 110-112S 0.0000 0.0000 -5.5894 1.30100000e+01 1.96850000e-02 1.96200000e+00 1.37977000e-01 4.44600000e-01 4.78148000e-01 1.22000000e-01 1.00000000e+00 2.97400000e-02 1.00000000e+00 ----------------------------------------------------------------------- 113-118P 0.0000 0.0000 -5.5894 7.27000000e-01 1.00000000e+00 1.41000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 1052 significant shell pairs computed in 0.109164 seconds 1 2 3 4 7 10 13 19 25 26 27 28 29 32 35 38 44 50 51 52 53 54 57 60 63 69 75 76 77 78 79 82 85 88 94 100 101 102 103 106 109 110 111 112 115 Computed ERIs in 27.823730 seconds Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 9.442 seconds Eigenvalue 1 is very small in Lowdin orthogonalization = 1.3508533088692473E-008 Eigenvalue 2 is very small in Lowdin orthogonalization = 8.4439218254170106E-008 ************************************************ | Restricted Hartree-Fock calculation | ************************************************ ---------------------------------------------------- | RHF calculation | ---------------------------------------------------- | # | HF energy | Conv | HL Gap | ---------------------------------------------------- | 1 | -114.1508046300 | 0.652762 | 0.007729 | | 2 | -148.3238953076 | 1.237243 | 0.008382 | | 3 | -138.4882155437 | 1.051508 | 0.025504 | | 4 | -143.6912130181 | 1.002164 | 0.025425 | | 5 | -142.2550944722 | 1.043884 | 0.025436 | | 6 | -178.9387370015 | 1.042398 | 0.024524 | | 7 | -139.7321122682 | 1.059586 | 0.306783 | | 8 | -152.0337717491 | 0.199221 | 0.403267 | | 9 | -152.2998759600 | 0.076045 | 0.417277 | | 10 | -152.2189406116 | 0.043764 | 0.401925 | | 11 | -152.4911631522 | 0.006036 | 0.401594 | | 12 | -152.5202294503 | 0.001048 | 0.403989 | | 13 | -152.5120919935 | 0.000509 | 0.404066 | | 14 | -152.5128791002 | 0.000127 | 0.404031 | | 15 | -152.5130720180 | 0.000046 | 0.404058 | | 16 | -152.5129850897 | 0.000004 | 0.404062 | | 17 | -152.5129741849 | 0.000003 | 0.404063 | | 18 | -152.5129731352 | 0.000001 | 0.404063 | | 19 | -152.5129730906 | 0.000000 | 0.404063 | ---------------------------------------------------- ----------------------------------------- Summary ----------------------------------------- One-electron energy = -356.6361313865 Kinetic energy = 152.1845370783 Potential energy = -508.8206684648 ----------------------------------------- Two-electron energy = 127.0782145994 Coulomb energy = 148.3599946525 Exchange energy = -21.2817800531 ----------------------------------------- Electronic energy = -229.5579167871 Nuclear repulsion = 77.0449436965 Hartree-Fock energy = -152.5129730906 ----------------------------------------- HF HOMO energy (eV) = -10.072307 HF LUMO energy (eV) = 0.922808 HF HOMO-LUMO gap (eV) = 10.995115 ----------------------------------------- --------------------------------------- MO coefficients --------------------------------------- 1 2 3 4 5 1 0.69576751 -0.69312333 -0.13165024 -0.15103120 0.02516600 2 0.00775288 -0.01068486 -0.00216459 -0.00316694 -0.54982608 3 -0.19090341 1.08061146 0.22802908 0.81307036 3.56613726 4 -0.01568640 -0.01109909 0.00011422 -0.00877545 0.12406291 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7 -0.00130295 0.00138767 0.00033741 0.00024332 -0.00978811 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10 -0.11574206 -0.18522808 0.14025071 -0.17632002 2.35077859 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13 -0.00689655 -0.00657400 0.00067291 0.00901519 0.09453012 14 -0.00150636 0.00151258 0.00025195 0.00017091 0.01164292 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 17 -0.00150636 0.00151258 0.00025195 0.00017091 0.01164292 18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 19 -0.00077350 -0.00133942 0.00009691 0.00077182 -0.03859112 20 -0.00263715 0.02467344 0.00472428 0.01899171 0.09075432 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 23 -0.00263715 0.02467344 0.00472428 0.01899171 0.09075432 24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 25 -0.07990450 0.29883878 0.09927868 0.22726234 1.70360548 26 0.69576820 0.69312272 -0.13160547 0.15106988 0.02516598 27 0.00775290 0.01068485 -0.00216365 0.00316758 -0.54982619 28 -0.19091148 -1.08061037 0.22778550 -0.81313819 3.56622799 29 -0.01568617 0.01109913 0.00011691 0.00877542 0.12405858 30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 32 0.00130295 0.00138767 -0.00033734 0.00024342 0.00978811 33 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 35 0.11574026 -0.18522873 -0.14030347 -0.17627829 -2.35075779 36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 38 0.00689653 -0.00657402 -0.00067025 0.00901540 -0.09452983 39 -0.00150636 -0.00151258 0.00025190 -0.00017098 0.01164292 40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 42 -0.00150636 -0.00151258 0.00025190 -0.00017098 0.01164292 43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 44 -0.00077350 0.00133942 0.00009668 -0.00077184 -0.03859109 45 -0.00263735 -0.02467342 0.00471859 -0.01899311 0.09075661 46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 48 -0.00263735 -0.02467342 0.00471859 -0.01899311 0.09075661 49 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 50 -0.07990676 -0.29883836 0.09921059 -0.22729184 1.70363110 51 0.13064063 -0.14940175 0.69645717 0.69233091 0.02259525 52 0.00113309 -0.00013791 0.00849939 0.00821722 -0.33802995 53 0.24559986 -0.45718433 -0.30224588 -0.31555699 -5.16361111 54 0.01299837 0.01840098 -0.00172645 -0.01375722 -0.11562545 55 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 -0.00044082 -0.00044197 0.00033132 0.00050492 0.14835127 58 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 60 -0.10796193 0.17342656 0.12887773 0.11354435 2.13519176 61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 63 -0.00208324 -0.00475163 -0.00062605 0.00269194 -0.00021349 64 -0.00048033 0.00031538 -0.00151605 -0.00138896 0.00444621 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 67 -0.00048033 0.00031538 -0.00151605 -0.00138896 0.00444621 68 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 69 0.00104265 -0.00022253 -0.00012858 -0.00035997 -0.01439041 70 0.00537163 -0.01220159 -0.00570343 -0.00607716 -0.12524315 71 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 72 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 73 0.00537163 -0.01220159 -0.00570343 -0.00607716 -0.12524315 74 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 75 0.03091999 -0.04690169 -0.03665034 -0.02777673 -0.61149384 76 0.13064063 0.14940142 0.69625297 -0.69253633 0.02259525 77 0.00113309 0.00013791 0.00849696 -0.00821973 -0.33803001 78 0.24560294 0.45718296 -0.30215129 0.31564688 -5.16364533 79 0.01299822 -0.01840101 -0.00172245 0.01375773 -0.11562279 80 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 81 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 82 0.00044082 -0.00044197 -0.00033117 0.00050502 -0.14835130 83 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 84 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 85 0.10796304 0.17342595 -0.12884368 0.11358269 -2.13520388 86 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 87 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 88 0.00208319 -0.00475163 0.00062683 0.00269175 0.00021427 89 -0.00048033 -0.00031538 -0.00151564 0.00138941 0.00444622 90 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 91 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 92 -0.00048033 -0.00031538 -0.00151564 0.00138941 0.00444622 93 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 94 0.00104265 0.00022253 -0.00012847 0.00036001 -0.01439042 95 0.00537171 0.01220156 -0.00570160 0.00607886 -0.12524409 96 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 97 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 98 0.00537171 0.01220156 -0.00570160 0.00607886 -0.12524409 99 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 100 0.03092027 0.04690150 -0.03664200 0.02778764 -0.61149694 101 -0.00113323 0.00028440 -0.00051362 -0.00012395 -0.07859427 102 0.00004527 0.00420327 0.00204950 0.00317950 0.07149948 103 0.00109915 0.00207823 0.00066089 -0.00158575 -0.00586371 104 0.00000000 0.00000000 0.00000000 0.00000000 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0.00000000 114 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 115 0.29727148 1.14233089 1.37590182 0.10492986 0.04424715 116 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 117 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 118 -0.19670206 -2.01804302 -2.46271301 -0.12928381 -2.61526837 116 117 118 1 1.32239944 1.74072866 -4.49082468 2 3.95513888 5.01545485 -13.87241453 3 -1202.42325257 -594.14483817 3411.09015245 4 9.07058112 -11.75602138 -46.54754236 5 0.00000000 0.00000000 0.00000000 6 0.00000000 0.00000000 0.00000000 7 -0.36836941 1.23573094 -0.16862944 8 -0.00000000 0.00000000 0.00000000 9 -0.00000000 -0.00000000 0.00000000 10 384.96106991 -357.84428347 -626.32488209 11 -0.00000000 0.00000000 0.00000000 12 0.00000000 0.00000000 0.00000000 13 14.97883612 -7.11117425 -0.79586253 14 1.15142667 0.90094998 -1.38164014 15 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 17 1.15142667 0.90094998 -1.38164014 18 0.00000000 0.00000000 0.00000000 19 -1.73220341 1.62233071 -3.26396357 20 -27.40823054 -11.38373925 79.41379111 21 0.00000000 0.00000000 0.00000000 22 0.00000000 -0.00000000 -0.00000000 23 -27.40823054 -11.38373925 79.41379111 24 0.00000000 0.00000000 -0.00000000 25 -342.20721143 -239.52466142 944.42974598 26 -1.32239700 1.74072891 4.49082497 27 -3.95513183 5.01545579 13.87241531 28 1202.42304024 -594.14663323 -3411.09070168 29 -9.07060749 -11.75597741 46.54754599 30 0.00000000 0.00000000 0.00000000 31 0.00000000 0.00000000 0.00000000 32 -0.36837087 -1.23573039 -0.16862966 33 0.00000000 0.00000000 -0.00000000 34 0.00000000 -0.00000000 -0.00000000 35 384.96119004 357.84378903 -626.32454584 36 0.00000000 0.00000000 -0.00000000 37 0.00000000 0.00000000 -0.00000000 38 14.97884721 7.11115847 -0.79586086 39 -1.15142528 0.90095074 1.38164023 40 0.00000000 0.00000000 0.00000000 41 0.00000000 0.00000000 0.00000000 42 -1.15142528 0.90095074 1.38164023 43 0.00000000 0.00000000 0.00000000 44 1.73220517 1.62232630 3.26396412 45 27.40822881 -11.38378270 -79.41380335 46 0.00000000 0.00000000 0.00000000 47 0.00000000 -0.00000000 -0.00000000 48 27.40822881 -11.38378270 -79.41380335 49 0.00000000 0.00000000 -0.00000000 50 342.20714245 -239.52517010 -944.42997958 51 2.55428044 -2.32118670 1.97291432 52 7.54254714 -6.76898039 6.08577236 53 353.46140539 760.73388357 -1411.26204143 54 -34.22245474 12.38336731 23.94976248 55 0.00000000 0.00000000 0.00000000 56 0.00000000 0.00000000 0.00000000 57 -0.97285959 -0.04676241 -0.78198760 58 -0.00000000 0.00000000 0.00000000 59 -0.00000000 -0.00000000 0.00000000 60 -108.72416681 -333.06811174 529.20809754 61 0.00000000 0.00000000 -0.00000000 62 0.00000000 0.00000000 0.00000000 63 8.08571690 -0.05714136 -7.94784220 64 1.22958210 -1.09338690 0.43819435 65 0.00000000 0.00000000 0.00000000 66 0.00000000 0.00000000 0.00000000 67 1.22958210 -1.09338690 0.43819435 68 0.00000000 0.00000000 0.00000000 69 2.17569120 -2.38296579 2.27360275 70 12.63498135 15.36577017 -34.80634148 71 0.00000000 0.00000000 0.00000000 72 0.00000000 -0.00000000 -0.00000000 73 12.63498135 15.36577017 -34.80634148 74 0.00000000 0.00000000 -0.00000000 75 26.20686738 97.69628755 -141.54659829 76 -2.55428215 -2.32118354 -1.97291541 77 -7.54255193 -6.76897085 -6.08577576 78 -353.46115215 760.73448252 1411.26275753 79 34.22248003 12.38331440 -23.94976496 80 0.00000000 0.00000000 0.00000000 81 0.00000000 0.00000000 0.00000000 82 -0.97285970 0.04676441 -0.78198741 83 0.00000000 -0.00000000 -0.00000000 84 0.00000000 0.00000000 -0.00000000 85 -108.72405285 333.06831342 529.20840864 86 0.00000000 0.00000000 0.00000000 87 0.00000000 0.00000000 0.00000000 88 8.08571972 0.05712797 -7.94784424 89 -1.22958297 -1.09338586 -0.43819472 90 0.00000000 0.00000000 0.00000000 91 0.00000000 0.00000000 0.00000000 92 -1.22958297 -1.09338586 -0.43819472 93 0.00000000 0.00000000 0.00000000 94 -2.17569385 -2.38296223 -2.27360324 95 -12.63497755 15.36578951 34.80635744 96 0.00000000 0.00000000 0.00000000 97 0.00000000 -0.00000000 -0.00000000 98 -12.63497755 15.36578951 34.80635744 99 0.00000000 0.00000000 -0.00000000 100 -26.20683209 97.69633874 141.54668915 101 -1.04330080 1.66536801 -1.88311443 102 -6.29116655 -4.59448469 15.36055105 103 -3.78113602 -0.27365351 2.71628974 104 0.00000000 0.00000000 0.00000000 105 0.00000000 0.00000000 0.00000000 106 0.58828789 -0.69195463 0.58911539 107 0.00000000 0.00000000 0.00000000 108 0.00000000 0.00000000 0.00000000 109 2.35778805 -2.90377161 -1.46480847 110 1.04330262 1.66536584 1.88311488 111 6.29116228 -4.59449255 -15.36055467 112 3.78113648 -0.27365895 -2.71629026 113 0.00000000 0.00000000 0.00000000 114 0.00000000 0.00000000 0.00000000 115 0.58828873 0.69195358 0.58911552 116 0.00000000 0.00000000 -0.00000000 117 0.00000000 0.00000000 -0.00000000 118 2.35778895 2.90376926 -1.46480594 --------------------------------------- MO energies --------------------------------------- 1 1 -11.27986560 2 -11.27872328 3 -11.27022010 4 -11.27017376 5 -1.09550981 6 -1.02422799 7 -0.85427423 8 -0.73525995 9 -0.70657254 10 -0.49236147 11 -0.49236147 12 -0.37015046 13 -0.37015046 14 0.03391257 15 0.03481829 16 0.08043311 17 0.08043311 18 0.08716897 19 0.10938799 20 0.10938799 21 0.11612244 22 0.12935926 23 0.12935926 24 0.13296850 25 0.16162873 26 0.19736413 27 0.19736413 28 0.20283269 29 0.23695861 30 0.23695861 31 0.25641898 32 0.26969643 33 0.31385003 34 0.31803790 35 0.31803790 36 0.33928056 37 0.35325715 38 0.38543795 39 0.38543795 40 0.43881135 41 0.43881135 42 0.45955745 43 0.45955745 44 0.46524015 45 0.49386407 46 0.49386407 47 0.52019180 48 0.56464678 49 0.57532128 50 0.59591520 51 0.59591520 52 0.62749329 53 0.67779015 54 0.72153901 55 0.76754882 56 0.76754882 57 0.78981805 58 0.79252782 59 0.79252782 60 0.79711624 61 0.79711624 62 0.80838459 63 0.83363846 64 0.83363846 65 0.87756394 66 0.87756394 67 0.93988514 68 0.93988514 69 1.10281889 70 1.19348639 71 1.22081873 72 1.22081873 73 1.22260312 74 1.33018297 75 1.33018297 76 1.37898172 77 1.40779697 78 1.48955524 79 1.48955524 80 1.52717468 81 1.56354520 82 1.58166597 83 1.58166597 84 1.60623150 85 1.60623150 86 1.67330935 87 1.67330935 88 1.71954572 89 1.83240692 90 1.83240692 91 1.84638975 92 1.84638975 93 1.84853134 94 1.89063474 95 2.01288521 96 2.01288521 97 2.05523313 98 2.05523313 99 2.27065062 100 2.29137591 101 2.40880275 102 2.40880275 103 2.45138094 104 2.54382220 105 2.54382220 106 2.92181380 107 2.92783046 108 2.94576944 109 3.11693419 110 3.11693419 111 3.47626065 112 4.04679572 113 4.07761936 114 4.38518685 115 5.37821539 116 6.39194862 117 6.99769130 118 12.17247969 Total CPU time for RHF = 4.397 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 74.297 seconds ************************************************ | One-shot G0W0 calculation | ************************************************ *** Quasiparticle energies obtained by linearization *** ------------------------------------------------------------- | RPA@G0W0 calculation: singlet manifold | ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.404437 | 11.005292 | | 2 | 0.404437 | 11.005292 | | 3 | 0.405664 | 11.038671 | | 4 | 0.405664 | 11.038671 | | 5 | 0.450584 | 12.261003 | | 6 | 0.458349 | 12.472308 | | 7 | 0.458349 | 12.472308 | | 8 | 0.458597 | 12.479067 | | 9 | 0.458597 | 12.479067 | | 10 | 0.475134 | 12.929053 | | 11 | 0.479538 | 13.048906 | | 12 | 0.481005 | 13.088803 | | 13 | 0.481005 | 13.088803 | | 14 | 0.488088 | 13.281560 | | 15 | 0.488088 | 13.281560 | | 16 | 0.488411 | 13.290341 | | 17 | 0.499510 | 13.592352 | | 18 | 0.504287 | 13.722335 | | 19 | 0.504287 | 13.722335 | | 20 | 0.507962 | 13.822338 | | 21 | 0.507962 | 13.822338 | | 22 | 0.526402 | 14.324136 | | 23 | 0.526402 | 14.324136 | | 24 | 0.527905 | 14.365028 | | 25 | 0.527905 | 14.365028 | | 26 | 0.533784 | 14.525009 | | 27 | 0.533784 | 14.525009 | | 28 | 0.542654 | 14.766360 | | 29 | 0.567515 | 15.442859 | | 30 | 0.572795 | 15.586534 | | 31 | 0.573611 | 15.608747 | | 32 | 0.573611 | 15.608747 | ------------------------------------------------------------- ------------------------------------------------------------------------------- One-shot G0W0 calculation ------------------------------------------------------------------------------- | # | e_HF (eV) | Sigma_c (eV) | Z | e_QP (eV) | ------------------------------------------------------------------------------- | 1 | -306.940777 | 11.307271 | 0.818891 | -297.681350 | | 2 | -306.909693 | 11.305212 | 0.818863 | -297.652273 | | 3 | -306.678310 | 11.425291 | 0.802526 | -297.509221 | | 4 | -306.677049 | 11.423220 | 0.802739 | -297.507190 | | 5 | -29.810340 | 4.254217 | 0.650060 | -27.044844 | | 6 | -27.870663 | 3.525916 | 0.651508 | -25.573502 | | 7 | -23.245986 | 2.245867 | 0.876768 | -21.276881 | | 8 | -20.007442 | 1.430643 | 0.900379 | -18.719321 | | 9 | -19.226818 | 1.406607 | 0.907253 | -17.950669 | | 10 | -13.397838 | 0.512516 | 0.911646 | -12.930604 | | 11 | -13.397838 | 0.512516 | 0.911646 | -12.930604 | | 12 | -10.072307 | -0.126039 | 0.930591 | -10.189598 | | 13 | -10.072307 | -0.126039 | 0.930591 | -10.189598 | | 14 | 0.922808 | -0.100585 | 0.995561 | 0.822670 | | 15 | 0.947454 | -0.145427 | 0.993944 | 0.802907 | | 16 | 2.188696 | -0.616357 | 0.967556 | 1.592336 | | 17 | 2.188696 | -0.616357 | 0.967556 | 1.592336 | | 18 | 2.371988 | -0.236054 | 0.990762 | 2.138115 | | 19 | 2.976599 | -0.210993 | 0.990545 | 2.767601 | | 20 | 2.976599 | -0.210993 | 0.990545 | 2.767601 | | 21 | 3.159853 | -0.177866 | 0.992653 | 2.983294 | | 22 | 3.520045 | -0.560718 | 0.973505 | 2.974183 | | 23 | 3.520045 | -0.560718 | 0.973505 | 2.974183 | | 24 | 3.618257 | -0.272754 | 0.988470 | 3.348647 | | 25 | 4.398142 | -0.343282 | 0.986110 | 4.059628 | | 26 | 5.370551 | -0.510936 | 0.976608 | 4.871567 | | 27 | 5.370551 | -0.510936 | 0.976608 | 4.871567 | | 28 | 5.519359 | -0.221968 | 0.990585 | 5.299480 | | 29 | 6.447972 | -0.235081 | 0.990820 | 6.215049 | | 30 | 6.447972 | -0.235081 | 0.990820 | 6.215049 | | 31 | 6.977516 | -0.508213 | 0.980384 | 6.479272 | | 32 | 7.338814 | -0.560117 | 0.977430 | 6.791339 | | 33 | 8.540294 | -0.713302 | 0.971674 | 7.847198 | | 34 | 8.654252 | -1.428256 | 0.935415 | 7.318241 | | 35 | 8.654252 | -1.428256 | 0.935415 | 7.318241 | | 36 | 9.232294 | -0.559166 | 0.978283 | 8.685271 | | 37 | 9.612617 | -0.957937 | 0.962221 | 8.690870 | | 38 | 10.488301 | -0.697162 | 0.970680 | 9.811580 | | 39 | 10.488301 | -0.697162 | 0.970680 | 9.811580 | | 40 | 11.940665 | -0.699508 | 0.966829 | 11.264360 | | 41 | 11.940665 | -0.699508 | 0.966829 | 11.264360 | | 42 | 12.505195 | -0.722080 | 0.959809 | 11.812136 | | 43 | 12.505195 | -0.722080 | 0.959809 | 11.812136 | | 44 | 12.659829 | -1.912542 | 0.934236 | 10.873064 | | 45 | 13.438726 | -1.388825 | 0.932390 | 12.143799 | | 46 | 13.438726 | -1.388825 | 0.932390 | 12.143799 | | 47 | 14.155140 | -0.872303 | 0.933734 | 13.340641 | | 48 | 15.364821 | -0.861450 | 0.934470 | 14.559822 | | 49 | 15.655289 | -1.095157 | 0.927424 | 14.639615 | | 50 | 16.215679 | -0.919909 | 0.895087 | 15.392281 | | 51 | 16.215679 | -0.919909 | 0.895087 | 15.392281 | | 52 | 17.074962 | -1.190586 | 0.908832 | 15.992919 | | 53 | 18.443609 | -0.738732 | 0.900913 | 17.778077 | | 54 | 19.634076 | -1.282374 | 0.864952 | 18.524885 | | 55 | 20.886067 | -1.421255 | 0.548653 | 20.106292 | | 56 | 20.886067 | -1.421255 | 0.548653 | 20.106292 | | 57 | 21.492044 | -1.867686 | 0.678149 | 20.225474 | | 58 | 21.565780 | -0.892450 | 0.839286 | 20.816759 | | 59 | 21.565780 | -0.892450 | 0.839286 | 20.816759 | | 60 | 21.690638 | -2.230175 | 0.475306 | 20.630623 | | 61 | 21.690638 | -2.230175 | 0.475306 | 20.630623 | | 62 | 21.997265 | -1.031854 | 0.790003 | 21.182097 | | 63 | 22.684458 | -2.039368 | 0.489708 | 21.685762 | | 64 | 22.684458 | -2.039368 | 0.489708 | 21.685762 | | 65 | 23.879731 | -2.371631 | 0.640537 | 22.360615 | | 66 | 23.879731 | -2.371631 | 0.640537 | 22.360615 | | 67 | 25.575577 | -2.915373 | 0.305477 | 24.684999 | | 68 | 25.575577 | -2.915373 | 0.305477 | 24.684999 | | 69 | 30.009230 | -3.683844 | 0.140088 | 29.493168 | | 70 | 32.476419 | -2.751849 | 0.186344 | 31.963629 | | 71 | 33.220170 | -2.269144 | 0.351492 | 32.422584 | | 72 | 33.220170 | -2.269144 | 0.351492 | 32.422584 | | 73 | 33.268726 | -1.772575 | 0.120863 | 33.054486 | | 74 | 36.196122 | -1.750149 | 0.274455 | 35.715785 | | 75 | 36.196122 | -1.750149 | 0.274455 | 35.715785 | | 76 | 37.524004 | -3.202238 | 0.245003 | 36.739446 | | 77 | 38.308107 | -2.411270 | 0.225053 | 37.765442 | | 78 | 40.532863 | -1.948334 | 0.264388 | 40.017747 | | 79 | 40.532863 | -1.948334 | 0.264388 | 40.017747 | | 80 | 41.556540 | -2.360617 | 0.303257 | 40.840666 | | 81 | 42.546232 | -1.615598 | 0.225132 | 42.182509 | | 82 | 43.039323 | -2.700962 | 0.143627 | 42.651392 | | 83 | 43.039323 | -2.700962 | 0.143627 | 42.651392 | | 84 | 43.707785 | -2.049344 | 0.219113 | 43.258747 | | 85 | 43.707785 | -2.049344 | 0.219113 | 43.258747 | | 86 | 45.533067 | -2.470232 | 0.202717 | 45.032309 | | 87 | 45.533067 | -2.470232 | 0.202717 | 45.032309 | | 88 | 46.791222 | -3.668810 | 0.164738 | 46.186830 | | 89 | 49.862332 | -2.739431 | 0.258696 | 49.153651 | | 90 | 49.862332 | -2.739431 | 0.258696 | 49.153651 | | 91 | 50.242824 | -2.181712 | 0.146171 | 49.923921 | | 92 | 50.242824 | -2.181712 | 0.146171 | 49.923921 | | 93 | 50.301100 | -2.466127 | 0.159138 | 49.908647 | | 94 | 51.446792 | -3.004697 | 0.191377 | 50.871761 | | 95 | 54.773396 | -2.866461 | 0.180512 | 54.255966 | | 96 | 54.773396 | -2.866461 | 0.180512 | 54.255966 | | 97 | 55.925742 | -4.234706 | 0.089607 | 55.546284 | | 98 | 55.925742 | -4.234706 | 0.089607 | 55.546284 | | 99 | 61.787551 | -2.415324 | 0.126912 | 61.481018 | | 100 | 62.351514 | -3.484388 | 0.126210 | 61.911750 | | 101 | 65.546862 | -2.751433 | 0.121780 | 65.211791 | | 102 | 65.546862 | -2.751433 | 0.121780 | 65.211791 | | 103 | 66.705473 | -2.247194 | 0.154961 | 66.357246 | | 104 | 69.220928 | -2.504060 | 0.140952 | 68.867975 | | 105 | 69.220928 | -2.504060 | 0.140952 | 68.867975 | | 106 | 79.506603 | -2.715212 | 0.068650 | 79.320203 | | 107 | 79.670325 | -1.886925 | 0.049385 | 79.577138 | | 108 | 80.158469 | -2.732194 | 0.093959 | 79.901756 | | 109 | 84.816100 | -5.170972 | 0.056093 | 84.526043 | | 110 | 84.816100 | -5.170972 | 0.056093 | 84.526043 | | 111 | 94.593871 | -2.689707 | 0.039804 | 94.486810 | | 112 | 110.118920 | -4.385101 | 0.042729 | 109.931548 | | 113 | 110.957674 | 0.661067 | 0.066898 | 111.001898 | | 114 | 119.327012 | -0.661143 | 0.049193 | 119.294488 | | 115 | 146.348695 | -1.206484 | 0.202514 | 146.104365 | | 116 | 173.933781 | -0.897942 | 0.223598 | 173.733003 | | 117 | 190.416879 | -3.800829 | 0.090841 | 190.071610 | | 118 | 331.230044 | -1.135156 | 0.570609 | 330.582313 | ------------------------------------------------------------------------------- G0W0 HOMO energy (eV): -10.189598 G0W0 LUMO energy (eV): 0.822670 G0W0 HOMO-LUMO gap (eV): 11.012268 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- Tr@RPA@G0W0 correlation energy (singlet) = -0.6217705765 Tr@RPA@G0W0 correlation energy (triplet) = 0.0000000000 Tr@RPA@G0W0 correlation energy = -0.6217705765 Tr@RPA@G0W0 total energy = -153.1347436671 ------------------------------------------------------------------------------- ------------------------------------------------------------- | BSE calculation: singlet manifold | ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.206656 | 5.623400 | | 2 | 0.215833 | 5.873106 | | 3 | 0.215833 | 5.873106 | | 4 | 0.272850 | 7.424631 | | 5 | 0.272850 | 7.424631 | | 6 | 0.288561 | 7.852134 | | 7 | 0.292792 | 7.967289 | | 8 | 0.292792 | 7.967289 | | 9 | 0.292871 | 7.969435 | | 10 | 0.305705 | 8.318657 | | 11 | 0.305705 | 8.318657 | | 12 | 0.312384 | 8.500396 | | 13 | 0.312384 | 8.500396 | | 14 | 0.314772 | 8.565391 | | 15 | 0.314772 | 8.565391 | | 16 | 0.316478 | 8.611798 | | 17 | 0.340846 | 9.274887 | | 18 | 0.341009 | 9.279327 | | 19 | 0.341009 | 9.279327 | | 20 | 0.344938 | 9.386228 | | 21 | 0.349059 | 9.498371 | | 22 | 0.349520 | 9.510914 | | 23 | 0.349520 | 9.510914 | | 24 | 0.373393 | 10.160531 | | 25 | 0.373393 | 10.160531 | | 26 | 0.380454 | 10.352683 | | 27 | 0.380902 | 10.364876 | | 28 | 0.380902 | 10.364876 | | 29 | 0.385035 | 10.477338 | | 30 | 0.385035 | 10.477338 | | 31 | 0.396918 | 10.800696 | | 32 | 0.396918 | 10.800696 | ------------------------------------------------------------- -------------------------------- Excitation n. 1: 5.623400 eV -------------------------------- 12 -> 17 = -0.425345 12 -> 22 = -0.216178 12 -> 27 = 0.132978 13 -> 16 = -0.425345 13 -> 23 = 0.216178 13 -> 26 = -0.132978 -------------------------------- Excitation n. 2: 5.873106 eV -------------------------------- 12 -> 16 = 0.432590 12 -> 23 = -0.205807 12 -> 26 = 0.124309 13 -> 17 = 0.432590 13 -> 22 = 0.205807 13 -> 27 = -0.124309 -------------------------------- Excitation n. 3: 5.873106 eV -------------------------------- 12 -> 17 = 0.432590 12 -> 22 = 0.205807 12 -> 27 = -0.124309 13 -> 16 = -0.432590 13 -> 23 = 0.205807 13 -> 26 = -0.124309 -------------------------------- Excitation n. 4: 7.424631 eV -------------------------------- 13 -> 15 = 0.615377 13 -> 18 = -0.275139 13 -> 25 = -0.178969 -------------------------------- Excitation n. 5: 7.424631 eV -------------------------------- 12 -> 15 = 0.615377 12 -> 18 = -0.275139 12 -> 25 = -0.178969 -------------------------------- Excitation n. 6: 7.852134 eV -------------------------------- 12 -> 16 = 0.490115 12 -> 23 = 0.087285 13 -> 17 = -0.490115 13 -> 22 = 0.087285 -------------------------------- Excitation n. 7: 7.967289 eV -------------------------------- 11 -> 15 = 0.106677 12 -> 14 = 0.646375 12 -> 21 = 0.188790 12 -> 24 = 0.165724 -------------------------------- Excitation n. 8: 7.967289 eV -------------------------------- 10 -> 15 = -0.106677 13 -> 14 = -0.646375 13 -> 21 = -0.188790 13 -> 24 = -0.165724 -------------------------------- Excitation n. 9: 7.969435 eV -------------------------------- 10 -> 16 = 0.389438 10 -> 23 = -0.186411 10 -> 26 = 0.124054 11 -> 17 = 0.389438 11 -> 22 = 0.186411 11 -> 27 = -0.124054 12 -> 20 = -0.147949 12 -> 34 = -0.154249 13 -> 19 = -0.147949 13 -> 35 = -0.154249 -------------------------------- Excitation n. 10: 8.318657 eV -------------------------------- 10 -> 16 = 0.107917 10 -> 17 = -0.375876 10 -> 22 = -0.164183 10 -> 27 = 0.104279 11 -> 16 = -0.375876 11 -> 17 = -0.107917 11 -> 23 = 0.164183 11 -> 26 = -0.104279 12 -> 19 = 0.182878 12 -> 35 = 0.131044 13 -> 20 = 0.182878 13 -> 34 = 0.131044 --------------------------------------------------------------------------------------------------- First-order dynamical correction to static Bethe-Salpeter excitation energies --------------------------------------------------------------------------------------------------- BSE neutral excitation must be lower than the GW gap = 11.012268 eV --------------------------------------------------------------------------------------------------- # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) --------------------------------------------------------------------------------------------------- 1 5.623400 5.347702 -0.275697 1.024693 2 5.873106 5.625903 -0.247204 1.024056 3 5.873106 5.625903 -0.247204 1.024056 4 7.424631 7.387513 -0.037119 1.004813 5 7.424631 7.387513 -0.037119 1.004813 6 7.852134 7.798349 -0.053785 1.010989 7 7.967289 7.941126 -0.026163 1.003223 8 7.967289 7.941126 -0.026163 1.003223 9 7.969435 7.593537 -0.375898 1.035767 10 8.318657 8.000224 -0.318433 1.033611 --------------------------------------------------------------------------------------------------- ------------------------------------------------------------- | BSE calculation: triplet manifold | ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.158169 | 4.303998 | | 2 | 0.185348 | 5.043579 | | 3 | 0.185348 | 5.043579 | | 4 | 0.206656 | 5.623400 | | 5 | 0.239927 | 6.528746 | | 6 | 0.268270 | 7.299996 | | 7 | 0.268270 | 7.299996 | | 8 | 0.268363 | 7.302540 | | 9 | 0.268363 | 7.302540 | | 10 | 0.289477 | 7.877072 | | 11 | 0.289477 | 7.877072 | | 12 | 0.292871 | 7.969435 | | 13 | 0.303304 | 8.253325 | | 14 | 0.308311 | 8.389582 | | 15 | 0.308311 | 8.389582 | | 16 | 0.310110 | 8.438524 | | 17 | 0.310110 | 8.438524 | | 18 | 0.316478 | 8.611798 | | 19 | 0.329904 | 8.977135 | | 20 | 0.335584 | 9.131698 | | 21 | 0.335584 | 9.131698 | | 22 | 0.338094 | 9.200019 | | 23 | 0.338094 | 9.200019 | | 24 | 0.340846 | 9.274887 | | 25 | 0.367201 | 9.992055 | | 26 | 0.367201 | 9.992055 | | 27 | 0.378217 | 10.291805 | | 28 | 0.378217 | 10.291805 | | 29 | 0.379479 | 10.326143 | | 30 | 0.379479 | 10.326143 | | 31 | 0.388101 | 10.560759 | | 32 | 0.393586 | 10.710014 | ------------------------------------------------------------- -------------------------------- Excitation n. 1: 4.303998 eV -------------------------------- 10 -> 34 = -0.096861 11 -> 35 = 0.096861 12 -> 16 = -0.402236 12 -> 23 = 0.235538 12 -> 26 = -0.155856 13 -> 17 = 0.402236 13 -> 22 = 0.235538 13 -> 27 = -0.155856 -------------------------------- Excitation n. 2: 5.043579 eV -------------------------------- 10 -> 34 = -0.071023 11 -> 35 = -0.071023 12 -> 16 = 0.389009 12 -> 17 = 0.141352 12 -> 22 = 0.076402 12 -> 23 = -0.213319 12 -> 26 = 0.135058 13 -> 16 = -0.141352 13 -> 17 = 0.389009 13 -> 22 = 0.213319 13 -> 23 = 0.076402 13 -> 27 = -0.135058 -------------------------------- Excitation n. 3: 5.043579 eV -------------------------------- 10 -> 35 = -0.071023 11 -> 34 = 0.071023 12 -> 16 = 0.141352 12 -> 17 = -0.389009 12 -> 22 = -0.213319 12 -> 23 = -0.076402 12 -> 27 = 0.135058 13 -> 16 = 0.389009 13 -> 17 = 0.141352 13 -> 22 = 0.076402 13 -> 23 = -0.213319 13 -> 26 = 0.135058 -------------------------------- Excitation n. 4: 5.623400 eV -------------------------------- 12 -> 17 = 0.425345 12 -> 22 = 0.216178 12 -> 27 = -0.132978 13 -> 16 = 0.425345 13 -> 23 = -0.216178 13 -> 26 = 0.132978 -------------------------------- Excitation n. 5: 6.528746 eV -------------------------------- 10 -> 17 = 0.365407 10 -> 22 = 0.199291 10 -> 27 = -0.147212 11 -> 16 = -0.365407 11 -> 23 = 0.199291 11 -> 26 = -0.147212 12 -> 19 = 0.100302 12 -> 35 = 0.196985 12 -> 46 = 0.078501 13 -> 20 = -0.100302 13 -> 34 = -0.196985 13 -> 45 = -0.078501 -------------------------------- Excitation n. 6: 7.299996 eV -------------------------------- 10 -> 17 = 0.375645 10 -> 22 = 0.192996 10 -> 27 = -0.135720 11 -> 16 = 0.375645 11 -> 23 = -0.192996 11 -> 26 = 0.135720 12 -> 19 = -0.119057 12 -> 35 = -0.175085 13 -> 20 = -0.119057 13 -> 34 = -0.175085 -------------------------------- Excitation n. 7: 7.299996 eV -------------------------------- 10 -> 16 = 0.375645 10 -> 23 = -0.192996 10 -> 26 = 0.135720 11 -> 17 = -0.375645 11 -> 22 = -0.192996 11 -> 27 = 0.135720 12 -> 20 = 0.119057 12 -> 34 = 0.175085 13 -> 19 = -0.119057 13 -> 35 = -0.175085 -------------------------------- Excitation n. 8: 7.302540 eV -------------------------------- 13 -> 15 = -0.594202 13 -> 18 = 0.297420 13 -> 25 = 0.193177 -------------------------------- Excitation n. 9: 7.302540 eV -------------------------------- 12 -> 15 = 0.594202 12 -> 18 = -0.297420 12 -> 25 = -0.193177 -------------------------------- Excitation n. 10: 7.877072 eV -------------------------------- 10 -> 15 = -0.122723 13 -> 14 = -0.628533 13 -> 21 = -0.212728 13 -> 24 = -0.175187 13 -> 33 = 0.079773 --------------------------------------------------------------------------------------------------- First-order dynamical correction to static Bethe-Salpeter excitation energies --------------------------------------------------------------------------------------------------- BSE neutral excitation must be lower than the GW gap = 11.012268 eV --------------------------------------------------------------------------------------------------- # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) --------------------------------------------------------------------------------------------------- 1 4.303998 3.818152 -0.485846 1.030611 2 5.043579 4.684621 -0.358958 1.027163 3 5.043579 4.684621 -0.358958 1.027163 4 5.623400 5.347702 -0.275697 1.024693 5 6.528746 5.929636 -0.599110 1.041338 6 7.299996 6.821145 -0.478850 1.038619 7 7.299996 6.821145 -0.478850 1.038619 8 7.302540 7.250573 -0.051967 1.005776 9 7.302540 7.250573 -0.051967 1.005776 10 7.877072 7.836501 -0.040571 1.004335 --------------------------------------------------------------------------------------------------- ------------------------------------------------------------------------------- Tr@BSE@G0W0 correlation energy (singlet) = -0.5202364323 Tr@BSE@G0W0 correlation energy (triplet) = -0.1129604837 Tr@BSE@G0W0 correlation energy = -0.6331969160 Tr@BSE@G0W0 total energy = -153.1461700066 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 2679.858 seconds Total CPU time for QuAcK = 2769.508 seconds